2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium

C27H30ClN4O5+ — CID 149085684

About 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium

2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium (PubChem CID 149085684) has the molecular formula C27H30ClN4O5+ and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium.

Molecular Properties

• Compound Name: 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium
• PubChem CID: 149085684
• Molecular Formula: C27H30ClN4O5+
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium
• SMILES: CC(C)(C)OC(=O)c1ccc(Oc2ccc(Nc3ncnc4ccn(CCOCC[OH2+])c34)cc2Cl)cc1
• InChI: InChI=1S/C27H29ClN4O5/c1-27(2,3)37-26(34)18-4-7-20(8-5-18)36-23-9-6-19(16-21(23)28)31-25-24-22(29-17-30-25)10-11-32(24)12-14-35-15-13-33/h4-11,16-17,33H,12-15H2,1-3H3,(H,29,30,31)/p+1
• InChIKey: QREZURGZAMPPQG-UHFFFAOYSA-O
• XLogP: 5.32
• TPSA: 110.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium?

The IUPAC name of 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium (CID 149085684) is 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium.

What is the SMILES notation for 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium?

The canonical SMILES for 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium is CC(C)(C)OC(=O)c1ccc(Oc2ccc(Nc3ncnc4ccn(CCOCC[OH2+])c34)cc2Cl)cc1.

What is the InChIKey of 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium?

The InChIKey is QREZURGZAMPPQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClN4O5/c1-27(2,3)37-26(34)18-4-7-20(8-5-18)36-23-9-6-19(16-21(23)28)31-25-24-22(29-17-30-25)10-11-32(24)12-14-35-15-13-33/h4-11,16-17,33H,12-15H2,1-3H3,(H,29,30,31)/p+1.

What are the key properties of 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium?

2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium has a molecular weight of 526.01 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyloxidanium is sourced from PubChem (CID 149085684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).